CID 168509885

H2-u-pfos

Structural Information

Molecular Formula
C8H3F13O3S
SMILES
C(C(C(F)S(=O)(=O)O)(F)F)(C(/C(=C(/C(C(F)(F)F)(F)F)\F)/F)(F)F)F
InChI
InChI=1S/C8H3F13O3S/c9-1(2(10)7(17,18)8(19,20)21)5(13,14)3(11)6(15,16)4(12)25(22,23)24/h3-4H,(H,22,23,24)/b2-1+
InChIKey
IKMVRXDXSWPVNW-OWOJBTEDSA-N
Compound name
(E)-1,2,2,3,4,4,5,6,7,7,8,8,8-tridecafluorooct-5-ene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.95953 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.966806 166.6
[M+Na]+ 448.948748 173.8
[M-H]- 424.952254 150.5
[M+NH4]+ 443.993353 172.8
[M+K]+ 464.922688 170.4
[M+H-H2O]+ 408.956790 152.8
[M+HCOO]- 470.957731 174.5
[M+CH3COO]- 484.973381 218.8
[M+Na-2H]- 446.934196 163.9
[M]+ 425.95898142 147.9
[M]- 425.96007858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.